During coalbed methane (CBM) development and carbon dioxide (CO2) geological sequestration, gas injection into coal seams significantly alters the behavior of the coal-water-gas three-phase interface; however, the molecular-scale mechanisms governing wettability evolution remain insufficiently understood. In this study, a coal-water-gas interfacial system was constructed using molecular dynamics (MD) simulations, in which a gasreservoir region was introduced to mimic dynamic gas injection toward the coal-water interface. A comprehensive set of descriptors, including contact angle, interaction energy, water density distribution, mean square displacement (MSD), hydrogen bonding, radial distribution function (RDF), and interfacial gas concentration, was employed to characterize interfacial structural evolution. The results demonstrate that gas injection markedly modifies coal-water wettability. Relative to vacuum conditions, the presence of gas increases the coal-water contact angle, with CO2 exhibiting the strongest hydrophobic enhancement effect. Increasing the CO2 molar fraction in flue gas progressively weakens coal-water interaction energy and reduces interfacial water accumulation. Elevated temperature promotes water spreading on the coal surface, whereas increased pressure enhances gas enrichment at the interface and suppresses water adsorption. At the molecular level, CO2 molecules preferentially adsorb onto coal surfaces, forming a gas-enriched interfacial layer that occupies active adsorption sites and inhibits water spreading, thereby restructuring the interfacial microenvironment and regulating wettability. This work elucidates the molecular mechanisms governing gas injection-induced wettability alteration at the coal-water interface, providing fundamental insights for optimizing gas injection strategies for enhanced CBM recovery and CO2 geological sequestration.
Broad-spectrum azole fungicides control blister blight (Exobasidium vexans), anthracnose (Colletotrichum spp.), and grey blight (Pestalotiopsis spp.) in tea by directly disabling the fungal infection process and simultaneously potentiating tea plant's active immune responses. Their efficacy depends on specific molecular interactions with fungal sterol biosynthesis that determine whether the pathogen can successfully penetrate tea tissues, as well as on the subsequent activation of host defenses. Understanding these mechanisms is essential for managing resistance. This review integrates azole mode of action across these pathogens from sterol 14 alpha-demethylase (CYP51) inhibition to the physiological collapse of infection structures at the plant-pathogen interface. Azole binding to CYP51 inhibits ergosterol biosynthesis, leading to the accumulation of toxic 14 alpha-methyl sterols that disrupt membrane lipid rafts, dissipate proton gradients, and impair appressorial endocytosis, thereby preventing cuticle penetration and reducing the secretion of virulence effectors via extracellular vesicles, which compromises the pathogen's ability to suppress host defences during invasion. Resistance arises through three convergent pathways: target-site mutations (e.g., Y136F), promoter duplications driving CYP51 overexpression, and ABC/MFS transporter-mediated efflux. Each mechanism carries measurable fitness costs reduced saprophytic survival (50-70% faster viability loss) and oxidative stress hypersensitivity that provide actionable windows for resistance management, particularly during the pathogen's off-season survival on tea leaf litter. We also address "One Health" concerns of cross-resistance between agricultural and clinical triazoles. We conclude with a practical stewardship framework integrating fitness cost data, CYP51 monitoring, and rotation with multi-site fungicides to sustain azole efficacy in tea systems. Unlike previous broad-spectrum azole reviews, this is the first integrated analysis of azole mode of action and resistance evolution specifically in the tea pathosystem, spanning three major pathogens with distinct infection strategies and providing pathogen-specific mechanistic insights that translate directly into crop-specific management recommendations for protecting tea foliage.
Efficient photocatalytic overall water splitting requires favourable charge separation and surface-reaction thermodynamics. Here, first-principles calculations predict a structurally stable two-dimensional In₂Se₃/Zr₂CO₂ heterojunction with a direct fundamental electronic band gap of 0.62 eV. A work-function difference of 0.90 eV drives interfacial charge redistribution, with Bader analysis revealing a net electron transfer of 0.28 |e| from Zr₂CO₂ to In₂Se₃. Band alignment and interfacial electrostatics support a proposed S-scheme pathway retaining strongly reducing electrons on Zr₂CO₂ and strongly oxidising holes on In₂Se₃. Screening ten substitutional metal dopants identifies Lu, which lowers the hydrogen adsorption free energy from 0.49 to 0.04 eV while maintaining a favourable visible-light response. The pristine heterojunction has an idealised theoretical solar-to-hydrogen efficiency upper-bound estimate of 21.43%. These findings highlight the potential of combining heterointerface engineering with surface-site modification.
Green consumption constitutes a critical pathway to mitigating environmental threats and advancing carbon emission reduction. However, entrenched consumption habits and behavioral inertia often lead consumers to default to conventional products, creating a pronounced attitude-behavior gap in which pro-environmental attitudes fail to translate into actual purchases. To address this issue and uncover the dynamic mechanisms underlying consumer decision-making, this study draws on the Reflective-Impulsive Model (RIM) to develop a process model explaining how environmental concern (EC) influences green product purchasing (GPP). We introduce cognitive load (CL) as a moderator and examine the interventional effect of a default option (DO) as a nudging strategy. Using a 3 & times; 2 & times; 2 between-subjects experiment, the findings demonstrate that EC significantly promotes GPP. Reflective processing (RP) and impulsive processing (IP) jointly mediate the relationship between EC and GPP through dual pathways. CL weakens both the direct effect of EC and the mediating effect of RP. Moreover, DO effectively reduces consumers' CL, thereby facilitating green consumption behavior. These findings offer actionable insights for online platforms and green enterprises seeking to promote sustainable consumption through nudging-based design strategies.
Hydrogen spillover is an interfacial transport phenomenon widely present in heterogeneous catalysis, and the fluctuation and discreteness of active hydrogen on the support surface renders modeling particularly challenging. In this work, an interfacial transport model for hydrogen spillover driven by the chemical potential gradient is developed within the framework of non-equilibrium statistical mechanics, by integrating random walk and linear response theories. The constitutive relationships between the transport characteristics of active hydrogen (Onsager phenomenological coefficient, characteristic length, characteristic diffusion rate constant and chemical potential gradient) and the support properties (reducibility, oxygen vacancies, and surface hydroxyl groups) are analyzed. The transport equations are also established for the water phase and the support subsurface, providing a mathematical description of the cross-phase transport of active hydrogen. The theory of hydrogen spillover inherits and advances the classical surface diffusion equation and the Langmuir-Hinshelwood model, providing a paradigmatic theory for the spillover of active species (hydrogen, oxygen, CO, ammonia, etc.) and other interfacial diffusion phenomena.
